1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid

C29H26F3NO4 — CID 58438834

IUPAC1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(COc2ccc3c(c2)OCC(CN2CC(C(=O)O)C2)=C3c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H26F3NO4/c1-18-7-8-20(25(11-18)29(30,31)32)16-36-23-9-10-24-26(12-23)37-17-22(15-33-13-21(14-33)28(34)35)27(24)19-5-3-2-4-6-19/h2-12,21H,13-17H2,1H3,(H,34,35)
InChIKeyINVYBRZFNRXGHA-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.80
Rot. Bonds7

About 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid

1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 58438834) has the molecular formula C29H26F3NO4 and a molecular weight of 509.52 g/mol. Its IUPAC name is 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
PubChem CID58438834
Molecular FormulaC29H26F3NO4
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(COc2ccc3c(c2)OCC(CN2CC(C(=O)O)C2)=C3c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H26F3NO4/c1-18-7-8-20(25(11-18)29(30,31)32)16-36-23-9-10-24-26(12-23)37-17-22(15-33-13-21(14-33)28(34)35)27(24)19-5-3-2-4-6-19/h2-12,21H,13-17H2,1H3,(H,34,35)
InChIKeyINVYBRZFNRXGHA-UHFFFAOYSA-N
XLogP5.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid (CID 58438834) is 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is Cc1ccc(COc2ccc3c(c2)OCC(CN2CC(C(=O)O)C2)=C3c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is INVYBRZFNRXGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO4/c1-18-7-8-20(25(11-18)29(30,31)32)16-36-23-9-10-24-26(12-23)37-17-22(15-33-13-21(14-33)28(34)35)27(24)19-5-3-2-4-6-19/h2-12,21H,13-17H2,1H3,(H,34,35).
What are the key properties of 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid?
1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 509.52 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-4-phenyl-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58438834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).